CHEBI:65357 - abacopterin D

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ChEBI Name abacopterin D
ChEBI ID CHEBI:65357
Definition An organic heterotetracyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-ol substituted at position 7 by a β-D-glucosyl group. A natural product found in Abacopteris penangiana.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C30H38O15
Net Charge 0
Average Mass 638.61370
Monoisotopic Mass 638.22107
InChI InChI=1S/C30H38O15/c1-11-25-14(10-40-28-23(37)21(35)18(9-32)43-30(28)44-25)27(45-29-24(38)22(36)20(34)17(8-31)42-29)19-15(33)7-16(41-26(11)19)12-3-5-13(39-2)6-4-12/h3-6,15-18,20-24,28-38H,7-10H2,1-2H3/t15-,16+,17-,18-,20-,21-,22+,23+,24-,28-,29+,30+/m1/s1
InChIKey BNUJOMJNLGIKGM-HLDXYIHRSA-N
SMILES [H][C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])OCc1c(O2)c(C)c2O[C@@H](C[C@@H](O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(OC)cc1
Metabolite of Species Details
Abacopteris penangiana (IPNI:17367310-1) Found in rhizome (BTO:0001181). See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing abacopterin D (CHEBI:65357) has functional parent β-D-glucose (CHEBI:15903)
abacopterin D (CHEBI:65357) has functional parent (2S)-flavan-4-ol (CHEBI:15605)
abacopterin D (CHEBI:65357) has role metabolite (CHEBI:25212)
abacopterin D (CHEBI:65357) is a glycoside (CHEBI:24400)
abacopterin D (CHEBI:65357) is a monosaccharide derivative (CHEBI:63367)
abacopterin D (CHEBI:65357) is a organic heterotetracyclic compound (CHEBI:38163)
abacopterin D (CHEBI:65357) is a polycyclic ether (CHEBI:36468)
IUPAC Name
(2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-yl β-D-glucopyranoside
Registry Number Type Source
15872094 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
16499328 PubMed citation Europe PMC
Last Modified
20 September 2012